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	hartrees
Energy at 0K	-132.635951
Energy at 298.15K	-132.638682
HF Energy	-132.635951
Nuclear repulsion energy	62.982049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3228	0.89
2	A'	3256	3122	54.01
3	A'	1800	1726	4.77
4	A'	1383	1326	11.15
5	A'	1082	1038	2.02
6	A'	901	864	19.04
7	A'	573	549	70.88
8	A"	3306	3170	6.72
9	A"	1167	1119	38.65
10	A"	966	926	14.98
11	A"	737	707	4.84
12	A"	560	537	3.50

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.903	0.000
C2	-0.037	-0.479	0.640
C3	-0.037	-0.479	-0.640
H4	0.944	1.227	0.000
H5	-0.120	-0.899	1.626
H6	-0.120	-0.899	-1.626

	N1	C2	C3	H4	H5	H6
N1		1.5224	1.5224	1.0335	2.4286	2.4286
C2	1.5224		1.2793	2.0690	1.0755	2.3058
C3	1.5224	1.2793		2.0690	2.3058	1.0755
H4	1.0335	2.0690	2.0690		2.8805	2.8805
H5	2.4286	1.0755	2.3058	2.8805		3.2519
H6	2.4286	2.3058	1.0755	2.8805	3.2519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.156	N1	C2	H5	137.747
N1	C3	C2	65.156	N1	C3	H6	137.747
C2	N1	C3	49.689	C2	N1	H4	106.521
C2	C3	H6	156.505	C3	N1	H4	106.521
C3	C2	H5	156.505

All results from a given calculation for CHNHCH (1H-Azirine)

using model chemistry: TPSSh/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.501
2	C	-0.024
3	C	-0.024
4	H	0.244
5	H	0.153
6	H	0.153

	x	y	z	Total
	1.224	-1.700	0.000	2.095
CHELPG
AIM
ESP

	x	y	z
x	2.298	0.432	0.000
y	0.432	3.698	0.000
z	0.000	0.000	4.556

<r²>	33.382
(<r²>)^1/2	5.778